73397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 16 23 17 24 20 25 22 26 6 8 13 7 11 27 10 12 9 28 29 10 30 31 15 14 32 33 16 34 35 36 37 18 19 17 38 17 20 39 21 40 22 22 41 42 43 44 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 11 7 27 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 2 2 7.1777 8.9212 6.3981 5.492 4.5981 6.3981 5.492 4.5981 5.4804 3.732 7.2622 6.3406 3.732 2.866 2.866 6.3291 7.2124 7.1893 8.0726 8.061 2 2 6.306 9.793 6.0259 7.0089 6.6071 5.8856 5.0874 4.8712 5.2617 3.732 6.9501 7.7979 7.5742 3.732 5.7886 7.2196 8.6131 1.38 2 2.62 2.62 2 1.38 6.0022 5.7655 6.6097 10.0967 10.3334 9.4892 0.7722 2.7722 -3.2822 -2.3023 1.2514 0.7375 1.2722 2.293 2.8068 2.2722 -0.2624 0.7722 0.748 -0.7724 2.7722 1.2722 2.2722 -1.7723 -0.2824 -2.2823 -0.7924 -1.7924 -0.2278 3.7722 -3.7722 -1.8124 0.4224 2.1869 2.8767 3.2859 3.2766 -0.1477 -0.8425 0.1522 0.2123 0.436 1.2838 3.3922 -2.0761 0.3375 -0.4886 -0.2278 -0.8478 -0.2278 3.7722 4.3922 3.7722 -3.2317 -4.076 -4.3127 -2.3529 -1.5086 -1.2719 5 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 10 12 14 14 15 16 18 19 20 21 11 10 12 15 16 18 19 17 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000000000000003C6080000000000000B14000001E00000000000C2CC198063206830004008002204200008208002020000888000E8C880D262284B11B84302A64C0118AA807B0D0F30EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1<I>H</I>-isoquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S)-6,7-dimethoxy-2-methyl-1-veratryl-3,4-dihydro-1H-isoquinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KGPAYJZAMGEDIQ-KRWDZBQOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.19400834 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H27NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.19400834 26 1 1 0 0 0 0 0 1 -1